5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

C11H12BF3N2O2 — CID 89088001

IUPAC5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESC=C1OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C11H12BF3N2O2/c1-6-10(2,3)19-12(18-6)7-4-8(11(13,14)15)9(16)17-5-7/h4-5H,1H2,2-3H3,(H2,16,17)
InChIKeyUEDMWKSUWJBXFD-UHFFFAOYSA-N
MW272.04 g/mol
LogP1.72
Rot. Bonds1

About 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine

5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 89088001) has the molecular formula C11H12BF3N2O2 and a molecular weight of 272.04 g/mol. Its IUPAC name is 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID89088001
Molecular FormulaC11H12BF3N2O2
Molecular Weight272.04 g/mol
Exact Mass272.09
IUPAC Name5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
SMILESC=C1OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C11H12BF3N2O2/c1-6-10(2,3)19-12(18-6)7-4-8(11(13,14)15)9(16)17-5-7/h4-5H,1H2,2-3H3,(H2,16,17)
InChIKeyUEDMWKSUWJBXFD-UHFFFAOYSA-N
XLogP1.72
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.04
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine (CID 89088001) is 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is C=C1OB(c2cnc(N)c(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is UEDMWKSUWJBXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BF3N2O2/c1-6-10(2,3)19-12(18-6)7-4-8(11(13,14)15)9(16)17-5-7/h4-5H,1H2,2-3H3,(H2,16,17).
What are the key properties of 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine?
5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 272.04 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 89088001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).